(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 698054
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O2/c1-13-17(23-11-22-13)10-25-9-16(15-2-3-18-19(8-15)27-12-26-18)21-20(25)14-4-6-24(21)7-5-14/h2-3,8,11,14,16,20-21H,4-7,9-10,12H2,1H3,(H,22,23)/t16-,20+,21+/m0/s1
• InChIKey: BMJYSXVFYAGMGW-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methyl-3H-imidazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.055411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3527467
• LogD (pH = 7.4): -0.46438196
• Log P: 1.4077557
• 摩尔折射率: 102.8397 cm^3
• 极化性: 40.16574 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.25
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 3